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PUBCHEM-ZINC05976887

 MMsINC code: MMs03472309
Type: Neutral
Formula: C21H31N3O2
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C(N(CC3)C(=O)CC(C)C)C(N)C(C)C
InChI:   InChI=1/C21H31N3O2/c1-12(2)10-18(25)24-9-8-15-16-11-14(26-5)6-7-17(16)23-20(15)21(24)19(22)13(3)4/h6-7,11-13,19,21,23H,8-10,22H2,1-5H3/t19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=342.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.498 g/mol  logS: -3.76377  SlogP: 3.72717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910022  Sterimol/B1: 2.10942  Sterimol/B2: 3.46469  Sterimol/B3: 5.82661
  Sterimol/B4: 6.25599  Sterimol/L: 17.8818 
 
 Surface and Volume Properties
  Accessible surface: 592.216  Positive charged surface: 439.493  Negative charged surface: 149.854  Volume: 359.875
  Hydrophobic surface: 474.275  Hydrophilic surface: 117.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03472310
PUBCHEM-ZINC05976887